Summary

IMPPAT Phytochemical identifier: IMPHY014195

Phytochemical name: 1,3-Dicinnamoyl-11-hydroxymeliacarpin

Synonymous chemical names:
1,3-dicinnamoyl-11-hydroxymeliacarpin

External chemical identifiers:
CID:10843097

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Chemical structure information

SMILES:
COC(=O)[C@@]1(O)OC[C@]23[C@@H]1[C@@](C)([C@@H]([C@H]1[C@H]3[C@]([C@@H](C[C@@H]2OC(=O)/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)(C)CO1)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1

InChI:
InChI=1S/C45H48O14/c1-39-23-54-33-34(39)42(29(57-32(47)18-16-26-13-9-6-10-14-26)22-28(39)56-31(46)17-15-25-11-7-5-8-12-25)24-55-44(51,37(49)52-4)36(42)40(2,35(33)48)45-30-21-27(41(45,3)59-45)43(50)19-20-53-38(43)58-30/h5-20,27-30,33-36,38,48,50-51H,21-24H2,1-4H3/b17-15+,18-16+/t27-,28-,29+,30+,33-,34+,35-,36+,38+,39-,40-,41+,42+,43+,44+,45+/m1/s1

InChIKey:
PNGKXFPGBYNSCI-REPYYYGJSA-N

DeepSMILES:
COC=O)[C@@]O)OC[C@@][C@@H]5[C@@]C)[C@@H][C@H][C@H]6[C@][C@@H]C[C@@H]%10OC=O)/C=C/cccccc6))))))))))))OC=O)/C=C/cccccc6)))))))))))C)CO5)))))O))[C@]O[C@@]3C)[C@H]C[C@@H]6O[C@H][C@]6O)C=CO5

Functional groups:
CO, COC, COC(=O)[C@@](C)(O)OC, CO[C@H]1CC=CO1, C[C@@]1(C)O[C@]1(C)C, c/C=C/C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CC(OC(=O)C=Cc2ccccc2)C23COCC2C(C24OC2C2CC4OC4OC=CC42)CC2OCC1C23

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CC(OC(O)CCC2CCCCC2)C23COCC2C(C24OC2C2CC4OC4OCCC42)CC2OCC1C23

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CC(CC(C)CCC2CCCCC2)C23CCCC2C(C24CC2C2CC4CC4CCCC42)CC2CCC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.567

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Chemical structure download